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Tributyltin Acetate
CAS: 56-36-0 | C14H30O2Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-36-0
Molecular Formula:
C14H30O2Sn
Molecular Mass:
349.10 g/mol
Names and Synonyms:
Tributyltin Acetate
Acetic acid, tributylstannyl ester
Tributyltin acetate
Stannane, (acetyloxy)tributyl-
Stannane, acetoxytributyl-
Acetoxytributyltin
Tributylacetoxystannane
Acetoxytributylstannane
Tri-n-butyltin acetate
Tributylstannyl acetate
NSC 8989
Identifiers:
SMILES:
CC(=O)[O-].[CH2]CCC.[CH2]CCC.[CH2]CCC.[Sn+]
InChI:
InChI=1S/3C4H9.C2H4O2.Sn/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1
Key Properties
Melting Point
84.7 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.10 g/mol | CAS Common Chemistry |
| 349.10299999999995 g/mol | RDKit | |
| 350.1267749 g/mol | RDKit | |
| Canonical SMILES | O=C(O[Sn](CCCC)(CCCC)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/3C4H9.C2H4O2.Sn/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWBHRVGYSMBMIO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 84.7 °C | CAS Common Chemistry |
| Name | Tributyltin acetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 3.2371700000000017 | RDKit |
| Molar Refractivity | 77.23000000000006 | RDKit |
